GENERAL INFO

Title: 000037297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -693.144187076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6556 -0.2347 0.5418 0.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7338 -99.0388 -104.9069 2.2452 -3.9834 -1.5682

JOB |

Energies

Energy Value Units
SCF Done: -693.144082351 Eh
Zero-point correction 0.334536 Eh
Thermal correction to Energy 0.351372 Eh
Thermal correction to Enthalpy 0.352317 Eh
Thermal correction to Gibbs Free Energy 0.289259 Eh
Sum of electronic and zero-point Energies -692.809546 Eh
Sum of electronic and thermal Energies -692.792710 Eh
Sum of electronic and thermal Enthalpies -692.791766 Eh
Sum of electronic and thermal Free Energies -692.854824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6432 -0.2835 0.5330 0.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7171 -98.8798 -105.2685 2.6349 -3.7682 -0.9817

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